[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate

C65H64O20 — CID 135177841

IUPAC[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(O)COc2ccc3ccc(OCC(O)COC(=O)c4ccc(OC)cc4)c(Cc4c(OCC(O)COC(=O)c5ccc(OC)cc5)ccc5ccc(OCC(O)COC(=O)c6ccc(OC)cc6)cc45)c3c2)cc1
InChIInChI=1S/C65H64O20/c1-74-50-17-7-42(8-18-50)62(70)82-36-46(66)32-78-54-25-5-40-15-27-60(80-34-48(68)38-84-64(72)44-11-21-52(76-3)22-12-44)58(56(40)29-54)31-59-57-30-55(79-33-47(67)37-83-63(71)43-9-19-51(75-2)20-10-43)26-6-41(57)16-28-61(59)81-35-49(69)39-85-65(73)45-13-23-53(77-4)24-14-45/h5-30,46-49,66-69H,31-39H2,1-4H3
InChIKeyLYKMGKMWGCZZJQ-UHFFFAOYSA-N
MW1165.21 g/mol
LogP8.01
Rot. Bonds30

About [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate

[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate (PubChem CID 135177841) has the molecular formula C65H64O20 and a molecular weight of 1165.21 g/mol. Its IUPAC name is [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
PubChem CID135177841
Molecular FormulaC65H64O20
Molecular Weight1165.21 g/mol
Exact Mass1164.40
IUPAC Name[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(O)COc2ccc3ccc(OCC(O)COC(=O)c4ccc(OC)cc4)c(Cc4c(OCC(O)COC(=O)c5ccc(OC)cc5)ccc5ccc(OCC(O)COC(=O)c6ccc(OC)cc6)cc45)c3c2)cc1
InChIInChI=1S/C65H64O20/c1-74-50-17-7-42(8-18-50)62(70)82-36-46(66)32-78-54-25-5-40-15-27-60(80-34-48(68)38-84-64(72)44-11-21-52(76-3)22-12-44)58(56(40)29-54)31-59-57-30-55(79-33-47(67)37-83-63(71)43-9-19-51(75-2)20-10-43)26-6-41(57)16-28-61(59)81-35-49(69)39-85-65(73)45-13-23-53(77-4)24-14-45/h5-30,46-49,66-69H,31-39H2,1-4H3
InChIKeyLYKMGKMWGCZZJQ-UHFFFAOYSA-N
XLogP8.01
TPSA259.96 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.21
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-[1-[[2,7-bis(3-carboxyoxy-2-hydroxypropoxy)naphthalen-1-yl]methyl]-7-(3-carboxyoxy-2-hydroxypropoxy)naphthalen-2-yl]oxy-2-hydroxypropyl] hydrogen carbonate
CID 130315555
[2-hydroxy-3-[1-[[2-[2-hydroxy-3-(6-prop-2-ynoxynaphthalene-2-carbonyl)oxypropoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 6-prop-2-ynoxynaphthalene-2-carboxylate
CID 122693925
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
CID 162503771
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
N-[4-[2-hydroxy-3-[8-[[2-[2-hydroxy-3-[4-(3-methyl-2-methylidenebut-3-enyl)phenoxy]propoxy]-7-[2-hydroxy-3-[4-(3-methyl-2-oxobut-3-enyl)phenoxy]propoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-[4-(2-methylprop-2-enoylamino)phenoxy]propoxy]naphthalen-2-yl]oxypropoxy]phenyl]-2-methylprop-2-enamide
CID 167646428
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate
CID 112806054

Frequently Asked Questions

What is the IUPAC name of [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate?
The IUPAC name of [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate (CID 135177841) is [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate?
The canonical SMILES for [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(O)COc2ccc3ccc(OCC(O)COC(=O)c4ccc(OC)cc4)c(Cc4c(OCC(O)COC(=O)c5ccc(OC)cc5)ccc5ccc(OCC(O)COC(=O)c6ccc(OC)cc6)cc45)c3c2)cc1.
What is the InChIKey of [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate?
The InChIKey is LYKMGKMWGCZZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64O20/c1-74-50-17-7-42(8-18-50)62(70)82-36-46(66)32-78-54-25-5-40-15-27-60(80-34-48(68)38-84-64(72)44-11-21-52(76-3)22-12-44)58(56(40)29-54)31-59-57-30-55(79-33-47(67)37-83-63(71)43-9-19-51(75-2)20-10-43)26-6-41(57)16-28-61(59)81-35-49(69)39-85-65(73)45-13-23-53(77-4)24-14-45/h5-30,46-49,66-69H,31-39H2,1-4H3.
What are the key properties of [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate?
[3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate has a molecular weight of 1165.21 g/mol, XLogP of 8.01, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[[2,7-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-1-yl]methyl]-7-[2-hydroxy-3-(4-methoxybenzoyl)oxypropoxy]naphthalen-2-yl]oxy-2-hydroxypropyl] 4-methoxybenzoate is sourced from PubChem (CID 135177841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).